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We perform lattice numerical simulations to study the phase transition of QCD at finite temperature to clarify the nature of the transition of massless two flavor QCD. We investigate QCD with two light and Nf heavy quarks instead of…
We study the effect of temperature up to 1000K on the structure of dense molecular para-hydrogen and ortho-deuterium, using the path-integral Monte Carlo method. We find a structural phase transition from orientationally disordered…
A fundamental objective of materials modeling is identifying atomic structures that align with experimental observables. Conventional approaches for disordered materials involve sampling from thermodynamic ensembles and hoping for an…
Standard Model determinations of properties of strongly interacting systems of hadrons have become possible with the powerful method of lattice quantum chromodynamics (LQCD), a method with growing applicability and reliability. While growth…
The high-pressure properties of fluorine and chlorine are not yet well understood because both are highly reactive and volatile elements, which has made conducting diamond anvil cell and x-ray diffraction experiments a challenge. Here we…
The coupling of various charmonium mesons to a photon is studied using lattice QCD, giving access to radiative form factors and transitions, and probing the mesons' structure. Methods are developed which allow the robust determination of…
We determine the equation of state of 2+1-flavor QCD with physical quark masses, in the presence of a constant (electro)magnetic background field on the lattice. To determine the free energy at nonzero magnetic fields we develop a new…
The free energy landscape responsible for crystallization can be complex even for relatively simple systems like hard sphere and charged stabilized colloids. In this work, using hard-core repulsive Yukawa model, which is known to show…
Boron-doped diamond crystals (BDD, C$_{1-x}$B$_{x}$) exhibit exceptional mechanical strength, electronic tunability, and resistance to radiation damage. This makes them promising materials for use in gamma-ray crystal-based light sources.…
The study of metamaterials and architected materials has intensified interest in continuum mechanics models that capture size-dependent microstructure interactions. Among these, Consistent Couple-Stress Theory (C-CST) incorporates…
We present results of a simulation study of inelastic hard-disks vibrated in a vertical container. An Event-Driven Molecular Dynamics method is developed for studying the onset of convection. Varying the relevant parameters (inelasticity,…
An effect of the volume change upon proper ferroelastic (martensitic) phase transitions in cubic crystals is considered. Corresponding terms in the Ginzburg-Landau expansion of the Gibbs free energy are analyzed for the first- as well as…
The glass transition of a hard sphere system is investigated within the framework of the density functional theory (DFT). Molecular dynamics (MD) simulations are performed to study dynamical behavior of the system on the one hand and to…
Colloidal model systems allow studying crystallization kinetics under fairly ideal conditions with rather well characterized pair interactions and minimized external influences. In complementary approaches therefore experiment, analytic…
We consider solid state phase transformations that are caused by free energy densities with domains of non-convexity in strain-composition space; we refer to the non-convex domains as mechano-chemical spinodals. The non-convexity with…
We investigate the magnetic quantum phase-transitions in bulk correlated metals at the level of dynamical mean-field theory. To this end, we focus on the Hubbard model on a simple cubic lattice as a function of temperature and electronic…
By suitably adapting a recent approach [A. Laio and M. Parrinello, PNAS, 99, 12562 (2002)] we develop a powerful molecular dynamics method for the study of pressure-induced structural transformations. We use the edges of the simulation cell…
Onset of vacuum arcing near a metal surface is often associated with nanoscale asperities, which may dynamically appear due to different processes ongoing in the surface and subsurface layers in the presence of high electric fields.…
Molecular ferroelectrics have captured immense attention due to their superiority over inorganic oxide ferroelectrics, such as environmentally friendly, low-cost, flexible, foldable. However, the mechanisms of ferroelectric switching and…
Crystal Structure Prediction (CSP) aims to discover solid crystalline materials by optimizing periodic arrangements of atoms, ions or molecules. CSP takes weeks of supercomputer time because of slow energy minimizations for millions of…